2-Methoxy-5-methylcyclohexa-2,5-diene-1,4-dione

Introduction

CAS No. :	614-13-1	MDL No. :	MFCD00034660
Formula :	C8H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJVOAGLABGZRSL-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	11958
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.99
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	0.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	12.4 mg/ml ; 0.0815 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	12.8 mg/ml ; 0.0843 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	7.2 mg/ml ; 0.0473 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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